Information card for entry 7153597

Structure parameters

• Formula: C29 H20 N2 O
• Calculated formula: C29 H20 N2 O
• SMILES: O=c1n2c(c(c3cc(ccc3c2nc2ccccc12)C)c1ccccc1)c1ccccc1
• Title of publication: Cross-coupling/annulations of quinazolones with alkynes for access to fused polycyclic heteroarenes under mild conditions.
• Authors of publication: Lu, Hui; Yang, Qin; Zhou, Yirong; Guo, Yanqin; Deng, Zhihong; Ding, Qiuping; Peng, Yiyuan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 758 - 764
• a: 10.233 ± 0.004 Å
• b: 10.817 ± 0.004 Å
• c: 10.864 ± 0.004 Å
• α: 62.661 ± 0.004°
• β: 78.149 ± 0.004°
• γ: 89.945 ± 0.004°
• Cell volume: 1039.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No